Structure Database (LMSD)

O HO OH O OH
Common Name
2-docosyl-3-hydroxy-30-carboxy-triacontanoic acid
Systematic Name
2-docosyl-3-hydroxy-30-carboxy-triacontanoic acid
Synonyms
  • 2-docosyl-3-hydroxy-1,30-triacontadioic acid
LM ID
LMFA01160125
Formula
C53H104O5
Exact Mass
Calculate m/z
820.788375
Sum Composition
FA 53:1;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Mycolic acids [FA0116]

String Representations

InChiKey (Click to copy)
NPGMEUVEZPBJSH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C53H104O5/c1-2-3-4-5-6-7-8-9-10-11-12-20-23-26-29-32-35-38-41-44-47-50(53(57)58)51(54)48-45-42-39-36-33-30-27-24-21-18-16-14-13-15-17-19-22-25-28-31-34-37-40-43-46-49-52(55)56/h50-51,54H,2-49H2,1H3,(H,55,56)(H,57,58)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCCCCC(O)=O)CCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis (#1773)
Actinomycetia (#1760)
Accurate molecular mass determination of mycolic acids by MALDI-TOF mass spectrometry.,
Anal Chem, 2001
Pubmed ID: 11575804

Other Databases

PubChem CID
171118870

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 964.13
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 18.16
Molar Refractivity 252.57

Admin

Created at
-
Updated at
-